3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one

C18H19F3N4O2 — CID 154581345

IUPAC3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C(CCC(F)(F)F)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)7-6-16(27)25-10-8-24(9-11-25)14-12-15(26)22-23-17(14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,22,26)
InChIKeyVWJLFOILAHSEHQ-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.43
Rot. Bonds4

About 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one

3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 154581345) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID154581345
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C(CCC(F)(F)F)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)7-6-16(27)25-10-8-24(9-11-25)14-12-15(26)22-23-17(14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,22,26)
InChIKeyVWJLFOILAHSEHQ-UHFFFAOYSA-N
XLogP2.43
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 1472493
6-phenyl-5-{4-[3-(trifluoromethyl)benzoyl]piperazino}-3(2H)-pyridazinone
CID 3457312
5-[4-(4-fluorobenzoyl)piperazino]-6-phenyl-3(2H)-pyridazinone
CID 3781100
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 138483771
5-(4-benzylpiperazino)-6-phenyl-3(2H)-pyridazinone
CID 3286437
6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 3845871
2-allyl-6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 1472488
2-(3-fluorophenyl)-N-(1-methyl-6-oxo-5-piperidin-1-ylpyridazin-4-yl)acetamide
CID 53012191
N-(4-fluorobenzyl)-1-(6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxamide
CID 53202030
N-[(3,5-difluorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202033
N-[(2-fluorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202036
N-[(3-fluorophenyl)methyl]-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202041

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one (CID 154581345) is 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one is O=C(CCC(F)(F)F)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1.
What is the InChIKey of 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is VWJLFOILAHSEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)7-6-16(27)25-10-8-24(9-11-25)14-12-15(26)22-23-17(14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,22,26).
What are the key properties of 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one?
3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 380.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 154581345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).